Note Type	Comments	Provided By
MP	218 - 220	Enamine Building Blocks
MP	218...220	Enamine Building Blocks
Mp [°C]	241 - 243	Acros Organics
Melting_Point	243-250?	Alfa-Aesar
Melting_Point	243-250°	Alfa-Aesar
UniProt Database Links	5H1AA_TAKRU; 5H1AB_TAKRU; 5HT1A_CANFA; 5HT1A_GORGO; 5HT1A_HORSE; 5HT1A_HUMAN; 5HT1A_MOUSE; 5HT1A_PANTR; 5HT1A_PONPY; 5HT1A_RAT; 5HT1A_VULVU; 5HT1A_XENLA; 5HT1B_CANFA; 5HT1B_CAVPO; 5HT1B_CRIGR; 5HT1B_DIDVI; 5HT1B_FELCA; 5HT1B_GORGO; 5HT1B_HORSE; 5HT1B_HUMA	ChEBI
ALOGPS_SOLUBILITY	7.43e+00 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	98%	Fluorochem
therap	cardiotonic, antihypotensive	MicroSource Spectrum
Purity	CP98	APIChem
Target	Dopamine Receptor	Selleck Chemicals
Therapy	Endogenous neurotransmitter	SMDC MicroSource
Patent Database Links	EP0771800; EP0771801; EP0900568; EP0924205; EP0940401; EP0953567; EP0974363; EP1051980; EP1065205; EP1070715; EP1082289; EP1088550; EP1099438; EP1108430; EP1136071; EP1177792; EP1207159; EP1251128; EP1254661; EP1256343; EP1256578; EP1325917; EP1364957; EP	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : H-5381; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride	NIH Clinical Collection via PubChem
Indications	neurotransmitter	KeyOrganics Bioactives
Reactome Database Links	REACT_15372; REACT_15382; REACT_15468; REACT_15485; REACT_15517; REACT_15524; REACT_15531; REACT_15533; REACT_15538; REACT_16959; REACT_17008; REACT_17033; REACT_20519; REACT_22188; REACT_22221; REACT_22234; REACT_22239; REACT_22268; REACT_22283; REACT_22	ChEBI
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: H-5381; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID	WO1996018395A1; WO1998031362A1; WO2000006162A1; WO2000066537A1; WO2000077238A1	IBM Patent Data
MP	~240°	Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	1.02	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	0.66	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	9100	0.64	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRK-2-E	Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	6400	0.66	Binding ≤ 10μM
SGMR1-4-E	Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
ARP19-1-E	Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Functional ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.95	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	1.06	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	1.11	Functional ≤ 10μM
DRD2-3-E	Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic	Eukaryotes	843	0.77	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	29	0.96	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1700	0.73	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	76	0.91	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	10000	0.64	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5268	0.67	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	61	0.92	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	58	0.92	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	58	0.92	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	58	0.92	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	150	0.87	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	100	0.89	Binding ≤ 1μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	200	0.85	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1.89	1.11	Binding ≤ 1μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	1.8	1.11	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1.1	1.14	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.2	1.00	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	11	1.01	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	2	1.11	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	1.2	1.14	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	2	1.11	Binding ≤ 1μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	15	1.00	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	200	0.85	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	6.63	1.04	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	2	1.11	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	3500	0.69	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	3500	0.69	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	3500	0.69	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	3500	0.69	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	3500	0.69	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	3500	0.69	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	3500	0.69	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	61	0.92	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	58	0.92	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	58	0.92	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	58	0.92	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	10000	0.64	Binding ≤ 10μM
D4A3N4_RAT	D4A3N4	Brain Adenylate Cyclase 1, Rat	3500	0.69	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3045	0.70	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	150	0.87	Binding ≤ 10μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	1600	0.74	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	100	0.89	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1.1	1.14	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1.89	1.11	Binding ≤ 10μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	1.8	1.11	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	11	1.01	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.2	1.00	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	1.2	1.14	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	2	1.11	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	2	1.11	Binding ≤ 10μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	15	1.00	Binding ≤ 10μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	6400	0.66	Binding ≤ 10μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	200	0.85	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	3045	0.70	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	7100	0.66	Binding ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	9100	0.64	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3045	0.70	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	6.63	1.04	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2	1.11	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	3045	0.70	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	1500	0.74	Functional ≤ 10μM
ARP19_RAT	Q712U5	Cyclic AMP Phosphoprotein, Rat	3500	0.69	Functional ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	37	0.95	Functional ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	3500	0.69	Functional ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1.1	1.14	Functional ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	0.1	1.27	Functional ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	2.4	1.10	Functional ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	10	1.02	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	10000	0.64	Functional ≤ 10μM
Z50592	Z50592	Oryctolagus Cuniculus	38	0.94	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.64	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1437	0.74	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Catecholamine biosynthesis	Oryza sativa Canis familiaris Drosophila melanogaster Rattus norvegicus Gallus gallus Mus musculus Xenopus tropicalis Bos taurus Caenorhabditis elegans Homo sapiens Sus scrofa Arabidopsis thaliana Danio rerio Taeniopygia guttata
Cytosolic sulfonation of small molecules	Mus musculus Rattus norvegicus Bos taurus Danio rerio Xenopus tropicalis Gallus gallus Canis familiaris Sus scrofa Homo sapiens
Dopamine clearance from the synaptic cleft	Rattus norvegicus Gallus gallus Mus musculus Xenopus tropicalis Canis familiaris Sus scrofa Danio rerio Homo sapiens Bos taurus
Dopamine Neurotransmitter Release Cycle	Sus scrofa Gallus gallus Mus musculus Canis familiaris Homo sapiens Taeniopygia guttata Drosophila melanogaster Danio rerio Caenorhabditis elegans Bos taurus Rattus norvegicus
Dopamine receptors	Rattus norvegicus Sus scrofa Homo sapiens Drosophila melanogaster Canis familiaris Bos taurus Gallus gallus Taeniopygia guttata Danio rerio Caenorhabditis elegans Xenopus tropicalis Mus musculus
Enzymatic degradation of dopamine by COMT	Mus musculus Xenopus tropicalis Sus scrofa Taeniopygia guttata Canis familiaris Rattus norvegicus Homo sapiens Bos taurus Danio rerio Schizosaccharomyces pombe Gallus gallus
Enzymatic degradation of Dopamine by monoamine oxidase	Rattus norvegicus Bos taurus Dictyostelium discoideum Gallus gallus Sus scrofa Taeniopygia guttata Homo sapiens Mus musculus Canis familiaris Xenopus tropicalis Danio rerio
G alpha (i) signalling events	Drosophila melanogaster Canis familiaris Homo sapiens Bos taurus Gallus gallus Danio rerio Sus scrofa Rattus norvegicus Caenorhabditis elegans Mus musculus Xenopus tropicalis Taeniopygia guttata
G alpha (s) signalling events	Taeniopygia guttata Xenopus tropicalis Sus scrofa Danio rerio Homo sapiens Bos taurus Gallus gallus Canis familiaris Rattus norvegicus Mus musculus
Na+/Cl- dependent neurotransmitter transporters	Drosophila melanogaster Xenopus tropicalis Rattus norvegicus Canis familiaris Gallus gallus Sus scrofa Bos taurus Homo sapiens Caenorhabditis elegans Mus musculus Danio rerio Taeniopygia guttata
Norepinephrine Neurotransmitter Release Cycle	Canis familiaris Bos taurus Homo sapiens Gallus gallus Drosophila melanogaster Sus scrofa Mus musculus Taeniopygia guttata Caenorhabditis elegans Danio rerio Rattus norvegicus
Organic cation transport	Rattus norvegicus Gallus gallus Xenopus tropicalis Taeniopygia guttata Caenorhabditis elegans Canis familiaris Mus musculus Bos taurus Homo sapiens Danio rerio Sus scrofa
Transport of nucleosides and free purine and pyrimidine bases across the plasma	Homo sapiens Sus scrofa Bos taurus Drosophila melanogaster Saccharomyces cerevisiae Mus musculus Gallus gallus Canis familiaris Danio rerio Taeniopygia guttata Rattus norvegicus Caenorhabditis elegans

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenylate cyclase activating pathway	Rattus norvegicus (D4A3N4_RAT)
Adenylate cyclase inhibitory pathway	Rattus norvegicus (D4A3N4_RAT)
Adrenaline signalling through Alpha-2 adrenergic receptor	Rattus norvegicus (ADA2B_RAT)
Adrenaline,noradrenaline inhibits insulin secretion	Rattus norvegicus (ADA2C_RAT)
Adrenoceptors	Rattus norvegicus (ADRB1_RAT)
Class A/1 (Rhodopsin-like receptors)	Homo sapiens (MTR1A_HUMAN)
CREB phosphorylation through the activation of Adenylate Cyclase	Rattus norvegicus (D4A3N4_RAT)
Dopamine clearance from the synaptic cleft	Rattus norvegicus (SC6A3_RAT) Homo sapiens (SC6A3_HUMAN)
Dopamine receptors	Bos taurus (DRD1_BOVIN) Homo sapiens (DRD2_HUMAN) Rattus norvegicus (DRD3_RAT)
G alpha (i) signalling events	Rattus norvegicus (D4A3N4_RAT) Homo sapiens (DRD2_HUMAN)
G alpha (s) signalling events	Homo sapiens (DRD1_HUMAN) Bos taurus (DRD1_BOVIN) Rattus norvegicus (D4A3N4_RAT)
G alpha (z) signalling events	Rattus norvegicus (D4A3N4_RAT)
G-protein activation	Rattus norvegicus (OPRM_RAT)
Glucagon signaling in metabolic regulation	Rattus norvegicus (D4A3N4_RAT)
MASTL Facilitates Mitotic Progression	Rattus norvegicus (ARP19_RAT)
Na+/Cl- dependent neurotransmitter transporters	Homo sapiens (SC6A3_HUMAN) Rattus norvegicus (SC6A3_RAT)
Opioid Signalling	Rattus norvegicus (OPRM_RAT)
Peptide ligand-binding receptors	Rattus norvegicus (OPRD_RAT)
PKA activation	Rattus norvegicus (D4A3N4_RAT)
PKA activation in glucagon signalling	Rattus norvegicus (D4A3N4_RAT)
Vasopressin regulates renal water homeostasis via Aquaporins	Rattus norvegicus (D4A3N4_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (190)
Vendors (52)
Annotations (34)
Representations (1)
Notes (22)
Targets (66)
Clustered (36)
Reactome (21)
Rings (0)
Analogs (2)